SCS-C005097

klysimplexin H

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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Source Information

Klyxum simplex (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum simplex

Dongsha Atoll

DOI: 10.1016/j.tet.2009.06.047 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

552.7 Da

Threshold ≤ 500

ALogP

3.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H48O9

Molecular Weight:

552.7050 Da

SMILES:

CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3/C=C(/C)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1OC(C)=O

InChIKey:

                        HRWQLHRTUUOARU-QLXJVLQQSA-N
                        
                    

InChI:

InChI=1S/C30H48O9/c1-9-11-21(33)38-26-23(16(3)4)24-25(30(8,35)28(26)36-18(6)31)20-15-17(5)19(32)13-14-29(7,27(24)37-20)39-22(34)12-10-2/h15-16,19-20,23-28,32,35H,9-14H2,1-8H3/b17-15-/t19-,20+,23+,24+,25+,26-,27+,28+,29+,30-/m0/s1

Calculated Properties

ALogP:

3.870 lipophilicity

TPSA:

128.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005097

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19361

Biological Activity Data

No bioactivity data available for this compound.

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